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Chemical ID: 7201243
Chemical ID:
7201243
Name [?]:
[2-hydroxy-3-(2-tert-butylphenoxy)-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COc1ccccc1C(C)(C)C)O
InChi [?]:
InChI=1/C16H27NO2/c1-12(2)17-10-13(18)11-19-15-9-7-6-8-14(15)16(3,4)5/h6-9,12-13,17-18H,10-11H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,16,17,18,12,11,13,10,5,7,2,6,14,9,15,4,19,8/E:(1,2)(3,4,5)/rA:19cCCCN+CCCOCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H28NO2+ |
All Atoms: | 47 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.0559 |
Area: | 485.439 |
Solvation: | -36.1919 |
Coulombic: | 10.3277 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 266.399 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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